Interaction

curated

Interaction Scheme

Molecule

Untitled
Dimethyl-(4-methylphenyl)sulfanium

Host

Cb7
CB7

Indicator

Tmsp d4
TMSP-d4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.18⋅107 ± 8.30⋅106 M-1
Kd =
logKa = 7.71 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -44.03 ± 0.4 -10.52 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Buffer System 50 mM deuterated acetate pD-4.7
Solvents Deuterium Oxide 100.0 %
Additives Na-2,2,2-trideu... 50.0 mM
Source of Concentration estimated
Total concentration 50.0 mM
pH 4.3
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, P. Y. Zavalij, S. Liu, P. Mukhopadhyay, C. Ruspic, S. Chakrabarti, SupraBank 2024, The Cucurbit[n]uril Family:  Prime Components for Self-Sorting Systems (dataset). https://doi.org/10.34804/supra.20210928388

Link: https://doi.org/10.34804/supra.20210928388
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Liu, C. Ruspic, P. Mukhopadhyay, S. Chakrabarti, P. Y. Zavalij, L. Isaacs, J. Am. Chem. Soc. 2005, 127, 15959–15967.

Link: https://doi.org/10.1021/ja055013x
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Dimethyl-(4-methylphenyl)sulfanium (3.861003861003861e-07 M) and CB7 (0 — 7.722007722007722e-07 M).